本文選題：結(jié)核分枝桿菌　切入點：Fts　出處：《中國新藥雜志》2015年05期 　論文類型：期刊論文

【摘要】：目的:篩選可能作用于結(jié)核分枝桿菌Fts Z靶點的化合物,并且評價化合物的抗結(jié)核作用。方法:以結(jié)核分枝桿菌Fts Z為靶點,通過Discovery Studio虛擬篩選,選擇候選化合物。測定候選化合物抑制Fts Z的GTP酶活性的IC50,并通過對恥垢分枝桿菌抑制的MIC評價其抗結(jié)核作用。結(jié)果:對化合物庫(5 000個化合物)虛擬篩選,得到3個打分較高的化合物。體外實驗發(fā)現(xiàn)這3個化合物能夠在體外抑制結(jié)核分枝桿菌Fts Z的GTP酶活性,其IC50分別為9.96,14.02,16.17μmol·L-1。并且這3個化合物都具有抗恥垢分枝桿菌活性。結(jié)論:通過虛擬篩選得到的3個化合物將為抗結(jié)核藥物的研發(fā)提供線索,也對藥物虛擬篩選和基于結(jié)構(gòu)的藥物開發(fā)提供新的信息。
[Abstract]:Objective: to screen the compounds that might act on the target of Fts Z of Mycobacterium tuberculosis, and to evaluate the antituberculous effect of the compounds. Methods: using Fts Z of Mycobacterium tuberculosis as the target, Discovery Studio was used to screen the compounds. The activity of GTP enzyme of Fts Z was determined by IC50, and its antituberculous effect was evaluated by MIC inhibited by Mycobacterium smearicus. Results: a virtual screening of 5 000 compounds in compound library was carried out. Three compounds with high score were obtained. The results showed that the three compounds could inhibit the GTP enzyme activity of Mycobacterium tuberculosis Fts Z in vitro. The IC50 of these three compounds were 9.96 渭 mol 路L ~ (-1) and 14.02 渭 mol 路L ~ (-1), respectively. Conclusion: the three compounds obtained by virtual screening will provide clues for the research and development of antituberculous drugs. It also provides new information for virtual drug screening and structure-based drug development.
【作者單位】： 中國醫(yī)學(xué)科學(xué)院醫(yī)藥生物技術(shù)研究所國家新藥(微生物)篩選實驗室;藥物研究所醫(yī)藥生物技術(shù)研究所國家新藥(微生物)篩選實驗室;
【基金】：國家自然科學(xué)基金(81302816,81321004)
【分類號】：R96

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